• Structure-dynamics-function of biomolecules: One of my research interests is to understand structure-dynamics-function relationship of biomolecules, especially the membrane proteins with great physiological and biomedical significance. Now we focus on the structural transitions of two major categories of ion channels: voltage-gated ion channels (such as Nav and Kv channels) and ligand-gated ion channels (such as GABAa receptor).

Molecular mechanism of voltage-gated sodium (Nav) channels:

Molecular mechanism of inactivation in potassium (Kv) channels:


  • Biological mechanism of diseases due to missense mutations or post modifications: To open a virtual and efficient route to illuminate the biological mechanisms of diseases in the era of big data, we will develop a computational tool with multiple modules to collect sequence variants for protein of interest from diverse human disorder-related genomic databases, integrate sequence and structure analysis, and guide/generate MD simulation and free energy calculation to assess the structural role of the disorder-related missense mutations or post modifications (such as glycosylations).

mapping missense mutations of GABAa receptor from disorder-related genomic databases to 3D protein structures:


  • Protein sequence coevolution analysis. The evolutionary amino-acid correlations based on multiple sequence alignment can identify coevolving protein “sectors” working as group (or cluster) for a particular functional role, or extract pairs of directly coupled residues. I would like to use this coevolutionary information to extract residue contacts critical for the function of the whole protein family.


  • Machine-learning based phenotype prediction: we are developing a machine-learning-based method for integrating human disorder-related genomic data, protein evolutionary information, structural and dynamics data to predict disease-associated variants.